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NbFe2BRu

Alexandria ALEX

Alex-ID: agm010701154 · Space group: Pbam (#55)

Basic Information

Formula
NbFe2BRu
Alex-ID
agm010701154
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
235.94
ų
Cell a
3.0098
Å
Cell b
8.7760
Å
Cell c
8.9325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFe2BRu
Nb
4.00 · 20.0%
Fe
8.00 · 40.0%
B
4.00 · 20.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.3462
eV/atom
Corrected total energy
-178.7173
eV
Raw total energy
-178.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.6629
Total magnetisation
9.1186
μB

Additional Information

Prototype ID

ABCD2_2203_spg55

Decomposition

NbFeBRu2 NbFeB Fe

Computed at

2024-04-21 09:27:39.318891

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010701154).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010701154
data_agm010701154
_cell_length_a     3.00975
_cell_length_b     8.77603
_cell_length_c     8.93245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.93881
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.50000 0.32367 0.82652 1.00000
  Nb2 Nb 0.50000 0.67633 0.17348 1.00000
  Nb3 Nb 0.50000 0.82367 0.67348 1.00000
  Nb4 Nb 0.50000 0.17633 0.32652 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.71580 0.43434 1.00000
  Fe4 Fe 0.00000 0.28420 0.56566 1.00000
  Fe5 Fe 0.00000 0.78420 0.93434 1.00000
  Fe6 Fe 0.00000 0.21580 0.06566 1.00000
  Fe7 Fe 0.00000 0.50000 0.00000 1.00000
  Fe8 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.87141 0.38919 1.00000
  B2 B 0.50000 0.12859 0.61081 1.00000
  B3 B 0.50000 0.37141 0.11081 1.00000
  B4 B 0.50000 0.62859 0.88919 1.00000
  Ru1 Ru 0.00000 0.43360 0.28166 1.00000
  Ru2 Ru 0.00000 0.56640 0.71834 1.00000
  Ru3 Ru 0.00000 0.93360 0.21834 1.00000
  Ru4 Ru 0.00000 0.06640 0.78166 1.00000
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